1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

C17H17ClFN3O3S2 — CID 5024439

IUPAC1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccc(Cl)c(F)c2)c1)N1CCOCC1
InChIInChI=1S/C17H17ClFN3O3S2/c18-15-5-4-13(11-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26)
InChIKeyBZHWBSLQRLTDQK-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 5024439) has the molecular formula C17H17ClFN3O3S2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID5024439
Molecular FormulaC17H17ClFN3O3S2
Molecular Weight429.93 g/mol
Exact Mass429.04
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccc(Cl)c(F)c2)c1)N1CCOCC1
InChIInChI=1S/C17H17ClFN3O3S2/c18-15-5-4-13(11-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26)
InChIKeyBZHWBSLQRLTDQK-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3875844
CID 3875844
CID 3499709
CID 3499709
CID 2446123
CID 2446123
CID 3578672
CID 3578672
CID 3635236
CID 3635236
CID 4854225
CID 4854225
CID 5128497
CID 5128497
CID 4194678
CID 4194678
CID 1011325
CID 1011325
CID 2422943
CID 2422943
CID 2954814
CID 2954814
CID 3317823
CID 3317823

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (CID 5024439) is 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1cccc(NC(=S)Nc2ccc(Cl)c(F)c2)c1)N1CCOCC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is BZHWBSLQRLTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2/c18-15-5-4-13(11-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 429.93 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 5024439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).